##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;\
catena-Poly[[tetraaqua(μ-4,4'-bipyridine-
κ²N:N')zinc(II)] fumarate tetrahydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H16 N2 O4 Zn 2+, C4 H2 O4 2-, 4(H2 O)'
_chemical_formula_sum     'C14 H26 N2 O12 Zn'
_chemical_formula_iupac     '[Zn (C10 H8 N2) (H2 O)4] (C4 H2 O4), 4H2 O'
_chemical_formula_weight     479.74
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     17.094(5)
_cell_length_b     11.394(3)
_cell_length_c     13.082(6)
_cell_angle_alpha     90.00
_cell_angle_beta     126.652(2)
_cell_angle_gamma     90.00
_cell_volume     2044.3(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3920
_cell_measurement_theta_min     2.32
_cell_measurement_theta_max     28.22
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.39
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.26
_exptl_crystal_density_diffrn     1.559
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1000
_exptl_absorpt_coefficient_mu     1.265
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.626
_exptl_absorpt_correction_T_max     0.712
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7538
_diffrn_reflns_av_R_equivalents     0.0507
_diffrn_reflns_av_sigmaI/netI     0.0408
_diffrn_reflns_theta_min     2.32
_diffrn_reflns_theta_max     25.50
_diffrn_reflns_theta_full     25.50
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     1907
_reflns_number_gt     1724
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0435
_refine_ls_R_factor_gt     0.0402
_refine_ls_wR_factor_gt     0.1086
_refine_ls_wR_factor_ref     0.1123
_refine_ls_goodness_of_fit_ref     1.086
_refine_ls_restrained_S_all     1.086
_refine_ls_number_reflns     1907
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0789P)²+0.2551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.985
_refine_diff_density_min     -0.862
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.5000 0.27603(3) 0.7500 0.02705(18) Uani d S 1 . .
    O O1 0.41826(14) 0.27340(13) 0.54278(17) 0.0358(4) Uani d . 1 . .
    H H1W 0.3814 0.2172 0.5259 0.054 Uiso d R 1 . .
    H H2W 0.3864 0.3328 0.5041 0.054 Uiso d R 1 . .
    O O2 0.36784(13) 0.27446(13) 0.72328(17) 0.0358(4) Uani d . 1 . .
    H H3W 0.3232 0.3120 0.6610 0.054 Uiso d R 1 . .
    H H4W 0.3621 0.2706 0.7812 0.054 Uiso d R 1 . .
    O O3 0.21520(12) 0.40439(15) 0.53213(15) 0.0396(4) Uani d . 1 . .
    H H5W 0.2070 0.4658 0.5581 0.059 Uiso d R 1 . .
    H H6W 0.2331 0.4167 0.4872 0.059 Uiso d R 1 . .
    O O4 0.29343(13) 0.53785(16) 0.89255(16) 0.0454(5) Uani d . 1 . .
    H H7W 0.3041 0.4667 0.8933 0.068 Uiso d R 1 . .
    H H8W 0.2635 0.5646 0.8191 0.068 Uiso d R 1 . .
    O O5 0.19945(14) 0.59997(17) 0.63613(17) 0.0437(4) Uani d . 1 . .
    O O6 0.17990(18) 0.79445(17) 0.6206(2) 0.0499(5) Uani d . 1 . .
    N N1 0.5000 0.4644(2) 0.7500 0.0305(6) Uani d S 1 . .
    N N2 0.5000 1.0888(2) 0.7500 0.0281(6) Uani d S 1 . .
    C C1 0.47776(19) 0.5262(2) 0.8170(2) 0.0375(6) Uani d . 1 . .
    H H1A 0.4613 0.4854 0.8633 0.045 Uiso calc R 1 . .
    C C2 0.47816(19) 0.6469(2) 0.8206(2) 0.0352(5) Uani d . 1 . .
    H H2A 0.4638 0.6856 0.8702 0.042 Uiso calc R 1 . .
    C C3 0.5000 0.7114(3) 0.7500 0.0288(7) Uani d S 1 . .
    C C4 0.5000 0.8413(3) 0.7500 0.0286(7) Uani d S 1 . .
    C C5 0.5361(2) 0.9065(2) 0.6958(3) 0.0378(6) Uani d . 1 . .
    H H5 0.5612 0.8681 0.6584 0.045 Uiso calc R 1 . .
    C C6 0.53453(18) 1.0269(2) 0.6974(2) 0.0358(5) Uani d . 1 . .
    H H6 0.5587 1.0677 0.6601 0.043 Uiso calc R 1 . .
    C C7 0.20633(18) 0.6996(2) 0.6001(2) 0.0330(5) Uani d . 1 . .
    C C8 0.24700(18) 0.7029(2) 0.5263(2) 0.0355(5) Uani d . 1 . .
    H H8 0.2699 0.6328 0.5167 0.043 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Zn1 0.0401(3) 0.0197(3) 0.0348(3) 0.000 0.0296(2) 0.000
    O1 0.0500(10) 0.0311(10) 0.0364(9) -0.0015(6) 0.0313(8) 0.0004(6)
    O2 0.0455(10) 0.0390(11) 0.0419(10) 0.0077(7) 0.0362(8) 0.0091(7)
    O3 0.0540(10) 0.0334(9) 0.0408(9) -0.0009(7) 0.0334(8) -0.0006(7)
    O4 0.0691(12) 0.0338(10) 0.0394(10) 0.0009(8) 0.0357(9) 0.0017(7)
    O5 0.0722(12) 0.0362(10) 0.0497(10) -0.0015(9) 0.0509(10) 0.0025(8)
    O6 0.0879(15) 0.0365(10) 0.0668(13) -0.0006(9) 0.0685(13) 0.0000(9)
    N1 0.0468(15) 0.0214(13) 0.0374(14) 0.000 0.0327(13) 0.000
    N2 0.0357(13) 0.0213(13) 0.0346(14) 0.000 0.0250(12) 0.000
    C1 0.0596(15) 0.0256(12) 0.0471(14) -0.0003(11) 0.0424(13) 0.0025(11)
    C2 0.0574(14) 0.0249(11) 0.0435(13) 0.0034(10) 0.0410(12) -0.0010(10)
    C3 0.0341(16) 0.0228(17) 0.0319(16) 0.000 0.0211(14) 0.000
    C4 0.0354(15) 0.0247(16) 0.0308(15) 0.000 0.0224(13) 0.000
    C5 0.0595(15) 0.0249(12) 0.0547(15) 0.0010(11) 0.0480(13) -0.0029(11)
    C6 0.0528(13) 0.0271(12) 0.0489(14) 0.0000(10) 0.0418(12) 0.0019(10)
    C7 0.0462(13) 0.0339(12) 0.0312(11) -0.0023(10) 0.0297(11) -0.0014(10)
    C8 0.0528(14) 0.0326(11) 0.0401(13) 0.0016(10) 0.0381(12) -0.0007(10)
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 O2 2_656 2.0697(18) ?
    Zn1 O2 . 2.0697(18) y
    Zn1 N2 1_545 2.133(3) y
    Zn1 N1 . 2.146(3) y
    Zn1 O1 2_656 2.186(2) ?
    Zn1 O1 . 2.186(2) y
    O1 H1W . 0.8300 ?
    O1 H2W . 0.8259 ?
    O2 H3W . 0.8283 ?
    O2 H4W . 0.8210 ?
    O3 H5W . 0.8263 ?
    O3 H6W . 0.8200 ?
    O4 H7W . 0.8299 ?
    O4 H8W . 0.8315 ?
    O5 C7 . 1.261(3) ?
    O6 C7 . 1.261(3) ?
    N1 C1 2_656 1.345(3) ?
    N1 C1 . 1.345(3) ?
    N2 C6 . 1.344(3) ?
    N2 C6 2_656 1.344(3) ?
    N2 Zn1 1_565 2.133(3) ?
    C1 C2 . 1.376(3) ?
    C1 H1A . 0.9300 ?
    C2 C3 . 1.394(3) ?
    C2 H2A . 0.9300 ?
    C3 C2 2_656 1.394(3) ?
    C3 C4 . 1.480(5) ?
    C4 C5 . 1.400(3) ?
    C4 C5 2_656 1.400(3) ?
    C5 C6 . 1.372(4) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.490(3) ?
    C8 C8 7_566 1.312(5) ?
    C8 H8 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 Zn1 O2 2_656 . 179.01(9) y
    O2 Zn1 N2 2_656 1_545 89.50(4) ?
    O2 Zn1 N2 . 1_545 89.50(4) y
    O2 Zn1 N1 2_656 . 90.50(4) ?
    O2 Zn1 N1 . . 90.50(4) y
    N2 Zn1 N1 1_545 . 179.9990(10)
                                 ?
    O2 Zn1 O1 2_656 2_656 88.01(7) ?
    O2 Zn1 O1 . 2_656 91.97(7) y
    N2 Zn1 O1 1_545 2_656 89.21(4) ?
    N1 Zn1 O1 . 2_656 90.79(4) ?
    O2 Zn1 O1 2_656 . 91.98(7) ?
    O2 Zn1 O1 . . 88.01(7) y
    N2 Zn1 O1 1_545 . 89.21(4) y
    N1 Zn1 O1 . . 90.79(4) y
    O1 Zn1 O1 2_656 . 178.43(8) y
    Zn1 O1 H1W . . 99.4 ?
    Zn1 O1 H2W . . 116.6 ?
    H1W O1 H2W . . 110.6 ?
    Zn1 O2 H3W . . 115.7 ?
    Zn1 O2 H4W . . 124.3 ?
    H3W O2 H4W . . 112.8 ?
    H5W O3 H6W . . 112.2 ?
    H7W O4 H8W . . 110.5 ?
    C1 N1 C1 2_656 . 116.8(3) ?
    C1 N1 Zn1 2_656 . 121.60(14) ?
    C1 N1 Zn1 . . 121.60(14) ?
    C6 N2 C6 . 2_656 116.6(3) ?
    C6 N2 Zn1 . 1_565 121.70(14) ?
    C6 N2 Zn1 2_656 1_565 121.70(14) ?
    N1 C1 C2 . . 123.2(2) ?
    N1 C1 H1A . . 118.4 ?
    C2 C1 H1A . . 118.4 ?
    C1 C2 C3 . . 120.1(2) ?
    C1 C2 H2A . . 119.9 ?
    C3 C2 H2A . . 119.9 ?
    C2 C3 C2 2_656 . 116.4(3) ?
    C2 C3 C4 2_656 . 121.79(14) ?
    C2 C3 C4 . . 121.79(14) ?
    C5 C4 C5 . 2_656 115.9(3) ?
    C5 C4 C3 . . 122.05(15) ?
    C5 C4 C3 2_656 . 122.05(15) ?
    C6 C5 C4 . . 120.3(2) ?
    C6 C5 H5 . . 119.9 ?
    C4 C5 H5 . . 119.9 ?
    N2 C6 C5 . . 123.5(2) ?
    N2 C6 H6 . . 118.3 ?
    C5 C6 H6 . . 118.3 ?
    O6 C7 O5 . . 124.5(2) ?
    O6 C7 C8 . . 118.8(2) ?
    O5 C7 C8 . . 116.7(2) ?
    C8 C8 C7 7_566 . 124.9(3) ?
    C8 C8 H8 7_566 . 117.5 ?
    C7 C8 H8 . . 117.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2 Zn1 N1 C1 2_656 . . 2_656 45.69(14) ?
    O2 Zn1 N1 C1 . . . 2_656 -134.31(14) ?
    O1 Zn1 N1 C1 2_656 . . 2_656 133.71(14) ?
    O1 Zn1 N1 C1 . . . 2_656 -46.29(14) ?
    O2 Zn1 N1 C1 2_656 . . . -134.31(14) ?
    O2 Zn1 N1 C1 . . . . 45.69(14) ?
    O1 Zn1 N1 C1 2_656 . . . -46.29(15) ?
    O1 Zn1 N1 C1 . . . . 133.70(15) ?
    C1 N1 C1 C2 2_656 . . . -0.83(19) ?
    Zn1 N1 C1 C2 . . . . 179.17(19) ?
    N1 C1 C2 C3 . . . . 1.6(4) ?
    C1 C2 C3 C2 . . . 2_656 -0.77(18) ?
    C1 C2 C3 C4 . . . . 179.23(18) ?
    C2 C3 C4 C5 2_656 . . . -10.02(17) ?
    C2 C3 C4 C5 . . . . 169.98(17) ?
    C2 C3 C4 C5 2_656 . . 2_656 169.97(17) ?
    C2 C3 C4 C5 . . . 2_656 -10.02(17) ?
    C5 C4 C5 C6 2_656 . . . -0.19(18) ?
    C3 C4 C5 C6 . . . . 179.81(18) ?
    C6 N2 C6 C5 2_656 . . . -0.21(19) ?
    Zn1 N2 C6 C5 1_565 . . . 179.80(19) ?
    C4 C5 C6 N2 . . . . 0.4(4) ?
    O6 C7 C8 C8 . . . 7_566 -3.9(5) ?
    O5 C7 C8 C8 . . . 7_566 174.9(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 H1W O3 7_556 0.83 1.93 2.757(2) 173 y
    O1 H2W O4 6_565 0.83 2.01 2.835(3) 172 y
    O2 H3W O3 . 0.83 1.91 2.732(2) 172 y
    O2 H4W O6 4_546 0.82 1.83 2.623(3) 162 y
    O3 H5W O5 . 0.83 1.88 2.707(3) 173 y
    O3 H6W O4 6_565 0.82 2.10 2.911(3) 172 y
    O4 H7W O6 4_546 0.83 2.00 2.832(3) 175 y
    O4 H8W O5 . 0.83 1.99 2.811(3) 169 y
data_global
_journal_date_recd_electronic     2008-02-27
_journal_date_accepted     2008-04-04
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      5
_journal_page_first     m662
_journal_page_last     m663
_journal_paper_category     QM
_journal_coeditor_code     HY2122
_publ_contact_author
;
    Prof. Dong-Sheng Li
    Department of Chemistry and Chemical Engineering
    Shaanxi Key Laboratory of Chemical Reaction Engineering
    Yan'an University
    Yan'an 716000
    People's Republic of China
;
_publ_contact_author_email     lidongsheng1@126.com
_publ_contact_author_fax     '+86-911-2332317'
_publ_contact_author_phone     '+86-911-2332317'
_publ_section_title
;\
catena-Poly[[tetraaqua(μ-4,4'-bipyridine-κ²N:N')\
zinc(II)] fumarate tetrahydrate]
;
loop_
    _publ_author_name
    _publ_author_address
    'Yong Tian'
;
Department of Chemistry
Shaanxi Key Laboratory of Physico-Inorganic Chemistry
Northwest University
Xi'an 710069
People's Republic of China
;
    'Ya-Pan Wu'
;
Department of Chemistry and Chemical Engineering
Shaanxi Key Laboratory of Chemical Reaction Engineering
Yan'an University
Yan'an 716000
People's Republic of China
;
    'Dong-Sheng Li'
;
Department of Chemistry and Chemical Engineering
Shaanxi Key Laboratory of Chemical Reaction Engineering
Yan'an University
Yan'an 716000
People's Republic of China
;
    'Hui Wang'
;
Department of Chemistry
Shaanxi Key Laboratory of Physico-Inorganic Chemistry
Northwest University
Xi'an 710069
People's Republic of China
;
    'Ji-Wu Wang'
;
Department of Chemistry and Chemical Engineering
Shaanxi Key Laboratory of Chemical Reaction Engineering
Yan'an University
Yan'an 716000
People's Republic of China
;
